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PUBCHEM-ZINC05920122

 MMsINC code: MMs03443714
Type: Neutral
Formula: C9H15NO2
SMILES:   O1C(C2C(NC1=O)CCCC2)C
InChI:   InChI=1/C9H15NO2/c1-6-7-4-2-3-5-8(7)10-9(11)12-6/h6-8H,2-5H2,1H3,(H,10,11)/t6-,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=6.27323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -1.66168  SlogP: 1.6735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279541  Sterimol/B1: 3.00276  Sterimol/B2: 3.1132  Sterimol/B3: 3.66854
  Sterimol/B4: 5.38658  Sterimol/L: 10.1667 
 
 Surface and Volume Properties
  Accessible surface: 349.358  Positive charged surface: 251.077  Negative charged surface: 98.281  Volume: 168.25
  Hydrophobic surface: 244.54  Hydrophilic surface: 104.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.